1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone

C13H17ClN2O2 — CID 54014888

IUPAC1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-10(18)15-4-6-16(7-5-15)12-3-2-11(9-17)13(14)8-12/h2-3,8,17H,4-7,9H2,1H3
InChIKeyKUYDDYRWWFRFMX-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.50
Rot. Bonds2

About 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone

1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 54014888) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID54014888
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-10(18)15-4-6-16(7-5-15)12-3-2-11(9-17)13(14)8-12/h2-3,8,17H,4-7,9H2,1H3
InChIKeyKUYDDYRWWFRFMX-UHFFFAOYSA-N
XLogP1.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 142506397
1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
CID 62135554
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 114845158
[2-chloro-4-(4,4-dimethylpiperidin-1-yl)phenyl]methanol
CID 114064266
1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol
CID 114064313
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]acetic acid
CID 142405531
[1-[3-chloro-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
CID 114064234
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
(E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 154873024
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 137429725
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone (CID 54014888) is 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is KUYDDYRWWFRFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-10(18)15-4-6-16(7-5-15)12-3-2-11(9-17)13(14)8-12/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 268.74 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 54014888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).